Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 33, Issue 29, Pages 2318-2331Publisher
WILEY
DOI: 10.1002/jcc.23065
Keywords
copper carbides; copper silicides; CuGe; CuSn; CuPb diatomics; DFT calculations; TD-DFT calculations; absorption spectra
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The electronic structure, chemical bonding, and excitation spectra of neutral, cationic, and anionic diatomic molecules of Cu and 14 group elements formulated as [CuE]+/0/- (E = C, Si, Ge, Sn, Pb) were investigated by density functional theory (DFT) and time-dependent (TD)-DFT methods. The electronic and bonding properties of the diatomics analyzed by natural bond orbital (NBO) analysis approch revealed a clear picture of the chemical bonding in these species. The spatial organization of the bonding between Cu and E atoms in the [CuE]+/0/- (E = Si, Ge, Sn, Pb) molecules can easily be recognized by the cut-plane electron localization function representations. Particular emphasis was given on the absorption spectra of the [CuE]+/0/- which were simulated using the results of TD-DFT calculations employing the hybrid Coulomb-attenuating CAM-B3LYP functional. The absorption bands have thoroughly been analyzed and assignments of the contributing principal electronic transitions associated to individual excitations have been made. (c) 2012 Wiley Periodicals, Inc.
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